[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate

C29H43NO3 — CID 155447794

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate (PubChem CID 155447794) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate
• PubChem CID: 155447794
• Molecular Formula: C29H43NO3
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.32
• IUPAC Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)CCCCC1CN1C
• InChI: InChI=1S/C29H43NO3/c1-6-7-8-11-22-17-26(31)29(25-16-21(4)14-15-24(25)20(2)3)27(18-22)33-28(32)13-10-9-12-23-19-30(23)5/h16-18,23-25,31H,2,6-15,19H2,1,3-5H3/t23?,24-,25+,30?/m0/s1
• InChIKey: OYIKRCPAYOAPHU-SDUOVFMTSA-N
• XLogP: 6.92
• TPSA: 49.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate?

The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate (CID 155447794) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate.

What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate?

The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)CCCCC1CN1C.

What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate?

The InChIKey is OYIKRCPAYOAPHU-SDUOVFMTSA-N. The full InChI is InChI=1S/C29H43NO3/c1-6-7-8-11-22-17-26(31)29(25-16-21(4)14-15-24(25)20(2)3)27(18-22)33-28(32)13-10-9-12-23-19-30(23)5/h16-18,23-25,31H,2,6-15,19H2,1,3-5H3/t23?,24-,25+,30?/m0/s1.

What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate?

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate has a molecular weight of 453.67 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate is sourced from PubChem (CID 155447794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).